5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene

C58H38 — CID 123883771

About 5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene

5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene (PubChem CID 123883771) has the molecular formula C58H38 and a molecular weight of 734.94 g/mol. Its IUPAC name is 5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene.

Molecular Properties

• Compound Name: 5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene
• PubChem CID: 123883771
• Molecular Formula: C58H38
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.30
• IUPAC Name: 5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene
• SMILES: Cc1cc(C)cc(-c2c3cc4c(cc3c(-c3cc(C)cc(C)c3)c3c5ccccc5c5ccccc5c23)-c2ccc3c5cccc6cccc(c7ccc-4c2c73)c65)c1
• InChI: InChI=1S/C58H38/c1-31-23-32(2)26-36(25-31)53-50-29-48-46-21-19-44-42-17-9-11-35-12-10-18-43(52(35)42)45-20-22-47(56(46)55(44)45)49(48)30-51(50)54(37-27-33(3)24-34(4)28-37)58-41-16-8-6-14-39(41)38-13-5-7-15-40(38)57(53)58/h5-30H,1-4H3
• InChIKey: JOBQTDZCTSAWFL-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene?

The IUPAC name of 5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene (CID 123883771) is 5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene.

What is the SMILES notation for 5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene?

The canonical SMILES for 5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene is Cc1cc(C)cc(-c2c3cc4c(cc3c(-c3cc(C)cc(C)c3)c3c5ccccc5c5ccccc5c23)-c2ccc3c5cccc6cccc(c7ccc-4c2c73)c65)c1.

What is the InChIKey of 5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene?

The InChIKey is JOBQTDZCTSAWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38/c1-31-23-32(2)26-36(25-31)53-50-29-48-46-21-19-44-42-17-9-11-35-12-10-18-43(52(35)42)45-20-22-47(56(46)55(44)45)49(48)30-51(50)54(37-27-33(3)24-34(4)28-37)58-41-16-8-6-14-39(41)38-13-5-7-15-40(38)57(53)58/h5-30H,1-4H3.

What are the key properties of 5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene?

5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene has a molecular weight of 734.94 g/mol, XLogP of 16.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5,20-bis(3,5-dimethylphenyl)undecacyclo[25.12.2.128,32.02,23.04,21.06,19.07,12.013,18.024,40.037,41.036,42]dotetraconta-1(40),2(23),3,5,7,9,11,13,15,17,19,21,24,26,28,30,32(42),33,35,37(41),38-henicosaene is sourced from PubChem (CID 123883771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).